but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane

C40H75NO7 — CID 145466969

About but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane

but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane (PubChem CID 145466969) has the molecular formula C40H75NO7 and a molecular weight of 682.04 g/mol. Its IUPAC name is but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane.

Molecular Properties

• Compound Name: but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane
• PubChem CID: 145466969
• Molecular Formula: C40H75NO7
• Molecular Weight: 682.04 g/mol
• Exact Mass: 681.55
• IUPAC Name: but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane
• SMILES: C=C1O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N\CC)[C@H](C)C[C@@](C)(CC)C[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H]1C.CC.CC#CC
• InChI: InChI=1S/C34H63NO7.C4H6.C2H6/c1-14-26-34(12,38)30(36)23(7)28(35-16-3)20(4)17-32(10,15-2)18-21(5)29(22(6)24(8)40-26)42-27-19-33(11,39-13)31(37)25(9)41-27;1-3-4-2;1-2/h20-23,25-27,29-31,36-38H,8,14-19H2,1-7,9-13H3;1-2H3;1-2H3/b35-28-;;/t20-,21-,22+,23?,25?,26-,27+,29+,30?,31+,32-,33-,34-;;/m1../s1
• InChIKey: OOKQBPYQRFVSEA-IUMOONSUSA-N
• XLogP: 7.96
• TPSA: 109.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.04
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane?

The IUPAC name of but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane (CID 145466969) is but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane.

What is the SMILES notation for but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane?

The canonical SMILES for but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane is C=C1O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N\CC)[C@H](C)C[C@@](C)(CC)C[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)[C@H]1C.CC.CC#CC.

What is the InChIKey of but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane?

The InChIKey is OOKQBPYQRFVSEA-IUMOONSUSA-N. The full InChI is InChI=1S/C34H63NO7.C4H6.C2H6/c1-14-26-34(12,38)30(36)23(7)28(35-16-3)20(4)17-32(10,15-2)18-21(5)29(22(6)24(8)40-26)42-27-19-33(11,39-13)31(37)25(9)41-27;1-3-4-2;1-2/h20-23,25-27,29-31,36-38H,8,14-19H2,1-7,9-13H3;1-2H3;1-2H3/b35-28-;;/t20-,21-,22+,23?,25?,26-,27+,29+,30?,31+,32-,33-,34-;;/m1../s1.

What are the key properties of but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane?

but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane has a molecular weight of 682.04 g/mol, XLogP of 7.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;(2R,3S,7R,9R,11R,12S,13R)-2,9-diethyl-6-ethylimino-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-methylidene-oxacyclotetradecane-3,4-diol;ethane is sourced from PubChem (CID 145466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).